N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide

C13H16BrF2NO2 — CID 103212491

IUPACN-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NC(CBr)c1ccccc1
InChIInChI=1S/C13H16BrF2NO2/c14-8-11(10-4-2-1-3-5-10)17-13(18)6-7-19-9-12(15)16/h1-5,11-12H,6-9H2,(H,17,18)
InChIKeyVZBKKJFVEZQMRE-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.91
Rot. Bonds8

About N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide

N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103212491) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103212491
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC NameN-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NC(CBr)c1ccccc1
InChIInChI=1S/C13H16BrF2NO2/c14-8-11(10-4-2-1-3-5-10)17-13(18)6-7-19-9-12(15)16/h1-5,11-12H,6-9H2,(H,17,18)
InChIKeyVZBKKJFVEZQMRE-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
N-[1-(4-aminophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide
CID 103205523
4-(3-ethoxypropanoylamino)-4-phenylbutanoic acid
CID 62589345
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-3-hydroxypropanoic acid
CID 103206146
N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103212518
4-[3-(2,2-difluoroethoxy)propanoylamino]pentanoic acid
CID 103206025
N-(1,4-diphenylbutyl)-3-ethoxypropanamide
CID 56502280
N-(2-chloro-1-phenylethyl)-3-phenoxypropanamide
CID 114300023
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
N-(2-bromo-1-phenylethyl)-2-propylpentanamide
CID 82987102
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822809
2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205870

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide (CID 103212491) is N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide is O=C(CCOCC(F)F)NC(CBr)c1ccccc1.
What is the InChIKey of N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is VZBKKJFVEZQMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c14-8-11(10-4-2-1-3-5-10)17-13(18)6-7-19-9-12(15)16/h1-5,11-12H,6-9H2,(H,17,18).
What are the key properties of N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide?
N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 336.18 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103212491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).